mol-properties 1.0.4

CLI tool to calculate molecular properties and drug-likeness

mol-properties

mol-properties is a Python CLI tool to calculate molecular properties and evaluate drug-likeness rules (Lipinski & Veber). It also predicts approximate aqueous solubility (logS) using the ESOL model.

Features

• Calculate key molecular descriptors:
  • Molecular Weight (MW)
  • LogP
  • H-bond donors (HBD)
  • H-bond acceptors (HBA)
  • Topological Polar Surface Area (TPSA)
  • Rotatable Bonds (RotB)
  • LogS (aqueous solubility)
• Check Lipinski and Veber rules for drug-likeness.
• Accepts single SMILES or file containing multiple SMILES.
• Optional strict Lipinski mode: any violation fails.

Installation

This package requires RDKit, which is not always available on PyPI.
Please install RDKit first:

• Using conda (recommended):

  conda install -c conda-forge rdkit
  

or via pip (Linux / macOS only):
```bash
pip install rdkit

then install mol-properties

pip install mol-properties